Local atomic structure distortions in the Dion-Jacobson ferroelectric CsBiNb2 O7

Jing Kong, Sanjeev K. Nayak, Jue Liu, S. Pamir Alpay, Abhijit Pramanick

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2 Scopus citations

Abstract

Despite recent interest in Bi-containing layered-perovskite ferroelectrics due to high Tc, their rational design is constrained by a poor understanding of local atomic structures. Here, we use neutron total scattering and first-principles theory to examine the local atomic structure in Dion-Jacobson layered-perovskite ferroelectric CsBiNb2O7. We show that the instantaneous short-range atomic structure can be described by a Debye-Einstein model that accommodates atomic motions due to acoustic and low-energy optic phonon modes. We determine structural distortions due to localized atomic dynamics with extremely high resolution. These are in addition to ground-state relative ionic displacements. The magnitude of dynamic variations in ionic positions points toward strong electron-phonon coupling in this material.

Original languageEnglish
Article number024103
JournalPhysical Review B
Volume106
Issue number2
DOIs
StatePublished - Jul 1 2022

Funding

The work described in this paper was partially supported by a grant from the Research Grants Council of the Hong Kong Special Administrative Region, China (Project No. eg CityU 11306720). Funding support from CityU (Projects No. 7005276 and No. 6000688) is gratefully acknowledged. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE‐AC02‐06CH11357. DFT computations were carried out using the resources provided by the High Performance Computing (HPC) facility of CityU Burgundy and the University of Connecticut.

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